4-(3-bromo-5-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde

C13H11BrClN3O2 — CID 82860476

IUPAC4-(3-bromo-5-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde
SMILESCOc1cc(Br)cc(Nc2nc(C)nc(Cl)c2C=O)c1
InChIInChI=1S/C13H11BrClN3O2/c1-7-16-12(15)11(6-19)13(17-7)18-9-3-8(14)4-10(5-9)20-2/h3-6H,1-2H3,(H,16,17,18)
InChIKeyYHBPPVYSHXWASR-UHFFFAOYSA-N
MW356.61 g/mol
LogP3.77
Rot. Bonds4

About 4-(3-bromo-5-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde

4-(3-bromo-5-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde (PubChem CID 82860476) has the molecular formula C13H11BrClN3O2 and a molecular weight of 356.61 g/mol. Its IUPAC name is 4-(3-bromo-5-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(3-bromo-5-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde
PubChem CID82860476
Molecular FormulaC13H11BrClN3O2
Molecular Weight356.61 g/mol
Exact Mass354.97
IUPAC Name4-(3-bromo-5-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde
SMILESCOc1cc(Br)cc(Nc2nc(C)nc(Cl)c2C=O)c1
InChIInChI=1S/C13H11BrClN3O2/c1-7-16-12(15)11(6-19)13(17-7)18-9-3-8(14)4-10(5-9)20-2/h3-6H,1-2H3,(H,16,17,18)
InChIKeyYHBPPVYSHXWASR-UHFFFAOYSA-N
XLogP3.77
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.61
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-(3-bromo-5-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde (CID 82860476) is 4-(3-bromo-5-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(3-bromo-5-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(3-bromo-5-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde is COc1cc(Br)cc(Nc2nc(C)nc(Cl)c2C=O)c1.
What is the InChIKey of 4-(3-bromo-5-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is YHBPPVYSHXWASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN3O2/c1-7-16-12(15)11(6-19)13(17-7)18-9-3-8(14)4-10(5-9)20-2/h3-6H,1-2H3,(H,16,17,18).
What are the key properties of 4-(3-bromo-5-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde?
4-(3-bromo-5-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 356.61 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 82860476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).